题目: Principal Interacting Orbital: A Chemically Intuitive Method for Deciphering Bonding Interactions

报告人: 林振阳 教授, 香港科技大学

时间: 2020年12月23日（周三）10:00-11:30

地点: 曾呈奎楼B311（线上）

摘要:

Recently, we have developed a novel framework, Principal Interacting Orbital (PIO) analysis, to understand chemical interactions between two chemical fragments. The PIO method allows to quickly identify the “dominant interacting orbitals” that are semi-localized and easily interpretable. In this talk, the theoretical foundation of the framework and its application to analysis of various chemical systems will be presented. Extension of this method to open-shell systems will be also discussed.

宼享直播链接：https://m.koushare.com/lives/room/850936